./iterations/neb0_image06_iter36_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:08:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.226 0.482- 6 1.63 5 1.64
2 0.540 0.469 0.400- 6 1.64 8 1.65
3 0.333 0.364 0.665- 5 1.61 7 1.64
4 0.364 0.599 0.556- 7 1.67 8 1.73
5 0.332 0.233 0.572- 9 1.48 10 1.49 3 1.61 1 1.64
6 0.596 0.320 0.440- 11 1.48 12 1.48 1 1.63 2 1.64
7 0.292 0.521 0.685- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.495 0.621 0.446- 17 1.49 16 1.54 2 1.65 4 1.73
9 0.329 0.113 0.659- 5 1.48
10 0.216 0.235 0.480- 5 1.49
11 0.664 0.249 0.328- 6 1.48
12 0.692 0.332 0.552- 6 1.48
13 0.144 0.525 0.698- 7 1.49
14 0.341 0.561 0.818- 7 1.48
15 0.356 0.792 0.421-
16 0.519 0.683 0.307- 8 1.54
17 0.595 0.684 0.538- 8 1.49
18 0.334 0.745 0.485-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469167240 0.226162520 0.481938120
0.540360030 0.469395720 0.400262970
0.332926950 0.364065590 0.664846890
0.364274140 0.598837310 0.556256770
0.332324880 0.232670310 0.572069160
0.595935200 0.319996040 0.439539870
0.291670360 0.521268680 0.684535880
0.495234050 0.621476770 0.445841900
0.329294650 0.112950400 0.658853180
0.216138820 0.235348790 0.479623650
0.663679950 0.248870600 0.328329820
0.691707280 0.332132400 0.552232380
0.143507790 0.524665440 0.698051860
0.340862120 0.561150330 0.818052820
0.355677870 0.792076970 0.420809630
0.518621670 0.682790880 0.306828730
0.594606040 0.684108640 0.537802940
0.334097090 0.744550580 0.485181420
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46916724 0.22616252 0.48193812
0.54036003 0.46939572 0.40026297
0.33292695 0.36406559 0.66484689
0.36427414 0.59883731 0.55625677
0.33232488 0.23267031 0.57206916
0.59593520 0.31999604 0.43953987
0.29167036 0.52126868 0.68453588
0.49523405 0.62147677 0.44584190
0.32929465 0.11295040 0.65885318
0.21613882 0.23534879 0.47962365
0.66367995 0.24887060 0.32832982
0.69170728 0.33213240 0.55223238
0.14350779 0.52466544 0.69805186
0.34086212 0.56115033 0.81805282
0.35567787 0.79207697 0.42080963
0.51862167 0.68279088 0.30682873
0.59460604 0.68410864 0.53780294
0.33409709 0.74455058 0.48518142
position of ions in cartesian coordinates (Angst):
4.69167240 2.26162520 4.81938120
5.40360030 4.69395720 4.00262970
3.32926950 3.64065590 6.64846890
3.64274140 5.98837310 5.56256770
3.32324880 2.32670310 5.72069160
5.95935200 3.19996040 4.39539870
2.91670360 5.21268680 6.84535880
4.95234050 6.21476770 4.45841900
3.29294650 1.12950400 6.58853180
2.16138820 2.35348790 4.79623650
6.63679950 2.48870600 3.28329820
6.91707280 3.32132400 5.52232380
1.43507790 5.24665440 6.98051860
3.40862120 5.61150330 8.18052820
3.55677870 7.92076970 4.20809630
5.18621670 6.82790880 3.06828730
5.94606040 6.84108640 5.37802940
3.34097090 7.44550580 4.85181420
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3744350E+03 (-0.1431165E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -2936.81378935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57924253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00276598
eigenvalues EBANDS = -268.01078781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.43501909 eV
energy without entropy = 374.43778506 energy(sigma->0) = 374.43594108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3699733E+03 (-0.3569660E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -2936.81378935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57924253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00840919
eigenvalues EBANDS = -637.99522720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.46175487 eV
energy without entropy = 4.45334568 energy(sigma->0) = 4.45895181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9962762E+02 (-0.9928851E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -2936.81378935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57924253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01478138
eigenvalues EBANDS = -737.62922243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.16586817 eV
energy without entropy = -95.18064955 energy(sigma->0) = -95.17079530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4495529E+01 (-0.4483308E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -2936.81378935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57924253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01486476
eigenvalues EBANDS = -742.12483490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66139727 eV
energy without entropy = -99.67626203 energy(sigma->0) = -99.66635219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9064374E-01 (-0.9061795E-01)
number of electron 50.0000050 magnetization
augmentation part 2.7031733 magnetization
Broyden mixing:
rms(total) = 0.22568E+01 rms(broyden)= 0.22559E+01
rms(prec ) = 0.27611E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -2936.81378935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57924253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01464944
eigenvalues EBANDS = -742.21526333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.75204101 eV
energy without entropy = -99.76669045 energy(sigma->0) = -99.75692416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) : 0.8640494E+01 (-0.3064150E+01)
number of electron 50.0000041 magnetization
augmentation part 2.1350487 magnetization
Broyden mixing:
rms(total) = 0.11718E+01 rms(broyden)= 0.11714E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3039.13149307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26847617
PAW double counting = 3138.30045673 -3076.67644887
entropy T*S EENTRO = 0.01904705
eigenvalues EBANDS = -636.48503782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11154691 eV
energy without entropy = -91.13059396 energy(sigma->0) = -91.11789593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8509203E+00 (-0.1684760E+00)
number of electron 50.0000041 magnetization
augmentation part 2.0470166 magnetization
Broyden mixing:
rms(total) = 0.47701E+00 rms(broyden)= 0.47694E+00
rms(prec ) = 0.58215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.1138 1.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3065.76170853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36729754
PAW double counting = 4811.69890772 -4750.19635528
entropy T*S EENTRO = 0.02427736
eigenvalues EBANDS = -610.98649832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26062660 eV
energy without entropy = -90.28490396 energy(sigma->0) = -90.26871905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3764829E+00 (-0.5398207E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0650793 magnetization
Broyden mixing:
rms(total) = 0.16746E+00 rms(broyden)= 0.16744E+00
rms(prec ) = 0.22871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
2.1502 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3081.77645502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62093265
PAW double counting = 5554.80877434 -5493.31137212
entropy T*S EENTRO = 0.02381827
eigenvalues EBANDS = -595.84329475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88414374 eV
energy without entropy = -89.90796200 energy(sigma->0) = -89.89208316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8915261E-01 (-0.1257199E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0677202 magnetization
Broyden mixing:
rms(total) = 0.45480E-01 rms(broyden)= 0.45461E-01
rms(prec ) = 0.89740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.3677 1.0944 1.0944 1.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3097.73337178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58452660
PAW double counting = 5836.08502847 -5774.63854517
entropy T*S EENTRO = 0.02297961
eigenvalues EBANDS = -580.70906174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79499113 eV
energy without entropy = -89.81797073 energy(sigma->0) = -89.80265100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1005923E-01 (-0.3346196E-02)
number of electron 50.0000041 magnetization
augmentation part 2.0603122 magnetization
Broyden mixing:
rms(total) = 0.30326E-01 rms(broyden)= 0.30315E-01
rms(prec ) = 0.59154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
2.2697 2.2697 0.9659 1.1756 1.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3105.63613244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90728288
PAW double counting = 5864.83895436 -5803.40579504
entropy T*S EENTRO = 0.02363164
eigenvalues EBANDS = -573.10632620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78493190 eV
energy without entropy = -89.80856354 energy(sigma->0) = -89.79280911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4887889E-02 (-0.2054060E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0691189 magnetization
Broyden mixing:
rms(total) = 0.25959E-01 rms(broyden)= 0.25938E-01
rms(prec ) = 0.43288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.4122 2.2628 0.9463 0.9463 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3108.62689486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88870418
PAW double counting = 5791.79558008 -5730.32241744
entropy T*S EENTRO = 0.02476666
eigenvalues EBANDS = -570.14301131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78981979 eV
energy without entropy = -89.81458645 energy(sigma->0) = -89.79807534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5622992E-03 (-0.5592497E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0640301 magnetization
Broyden mixing:
rms(total) = 0.15917E-01 rms(broyden)= 0.15912E-01
rms(prec ) = 0.30018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
2.6346 2.6346 1.1687 1.1687 0.9437 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3110.73838958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98100677
PAW double counting = 5816.49779439 -5755.03439764
entropy T*S EENTRO = 0.02456137
eigenvalues EBANDS = -568.11328569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78925749 eV
energy without entropy = -89.81381886 energy(sigma->0) = -89.79744461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3318670E-02 (-0.5448051E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0645687 magnetization
Broyden mixing:
rms(total) = 0.11829E-01 rms(broyden)= 0.11819E-01
rms(prec ) = 0.19598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6146
3.3532 2.4818 2.0652 1.1319 1.1319 0.9168 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3112.31198639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97887740
PAW double counting = 5790.69655474 -5729.21428689
entropy T*S EENTRO = 0.02440424
eigenvalues EBANDS = -566.55959216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79257616 eV
energy without entropy = -89.81698040 energy(sigma->0) = -89.80071091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3474784E-02 (-0.1666357E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0626139 magnetization
Broyden mixing:
rms(total) = 0.88541E-02 rms(broyden)= 0.88517E-02
rms(prec ) = 0.13098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
3.9140 2.5238 2.1628 1.1325 1.1325 0.9649 0.9196 0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.21738001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03419937
PAW double counting = 5806.29770929 -5744.81582594
entropy T*S EENTRO = 0.02437305
eigenvalues EBANDS = -564.71257960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79605094 eV
energy without entropy = -89.82042399 energy(sigma->0) = -89.80417529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2653266E-02 (-0.6483604E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0619845 magnetization
Broyden mixing:
rms(total) = 0.33594E-02 rms(broyden)= 0.33560E-02
rms(prec ) = 0.60381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
4.9940 2.6856 2.1508 1.0180 1.0180 1.3628 1.0858 1.0858 0.9305 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.69150969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03623513
PAW double counting = 5809.26425634 -5747.78648207
entropy T*S EENTRO = 0.02455778
eigenvalues EBANDS = -564.23921461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79870421 eV
energy without entropy = -89.82326199 energy(sigma->0) = -89.80689014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2198836E-02 (-0.5122967E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0624980 magnetization
Broyden mixing:
rms(total) = 0.34819E-02 rms(broyden)= 0.34798E-02
rms(prec ) = 0.48200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7916
5.9174 2.6838 2.4127 1.6582 1.0011 1.0011 0.9014 1.0495 1.0495 1.0162
1.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.81033528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02704288
PAW double counting = 5805.82496175 -5744.34763314
entropy T*S EENTRO = 0.02463233
eigenvalues EBANDS = -564.11302447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80090305 eV
energy without entropy = -89.82553537 energy(sigma->0) = -89.80911382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8653755E-03 (-0.4676848E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0623892 magnetization
Broyden mixing:
rms(total) = 0.24986E-02 rms(broyden)= 0.24986E-02
rms(prec ) = 0.34284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8728
6.6133 2.9688 2.2663 2.0339 1.0265 1.0265 1.2442 1.2442 1.0915 1.0915
0.9535 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.88195381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02767184
PAW double counting = 5805.92924892 -5744.45235648
entropy T*S EENTRO = 0.02459034
eigenvalues EBANDS = -564.04242213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80176842 eV
energy without entropy = -89.82635877 energy(sigma->0) = -89.80996520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.8000855E-03 (-0.1981371E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0627452 magnetization
Broyden mixing:
rms(total) = 0.13842E-02 rms(broyden)= 0.13816E-02
rms(prec ) = 0.18278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
6.8601 3.2167 2.6949 1.8470 1.4798 1.0403 1.0403 1.1156 1.1156 1.0926
1.0926 0.9339 0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.78873059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02077844
PAW double counting = 5803.56390139 -5742.08532323
entropy T*S EENTRO = 0.02451640
eigenvalues EBANDS = -564.13116382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80256851 eV
energy without entropy = -89.82708491 energy(sigma->0) = -89.81074064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1775429E-03 (-0.3064891E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0625514 magnetization
Broyden mixing:
rms(total) = 0.71231E-03 rms(broyden)= 0.71201E-03
rms(prec ) = 0.94074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
7.4739 3.8488 2.6214 2.2139 1.6065 1.0586 1.0586 1.1155 1.1155 1.0997
1.0997 0.9265 0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.83281059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02370135
PAW double counting = 5805.66856395 -5744.19101635
entropy T*S EENTRO = 0.02458748
eigenvalues EBANDS = -564.08922479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80274605 eV
energy without entropy = -89.82733353 energy(sigma->0) = -89.81094188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.8673380E-04 (-0.1412750E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0625289 magnetization
Broyden mixing:
rms(total) = 0.38648E-03 rms(broyden)= 0.38611E-03
rms(prec ) = 0.52155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8758
7.5645 4.0170 2.6268 2.2693 1.5972 1.0920 1.0920 0.9716 0.9716 1.0735
1.0735 1.0243 1.0243 0.9172 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.80525699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02189968
PAW double counting = 5805.21795566 -5743.74007191
entropy T*S EENTRO = 0.02460100
eigenvalues EBANDS = -564.11541312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80283278 eV
energy without entropy = -89.82743378 energy(sigma->0) = -89.81103312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2739677E-04 (-0.2439442E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0625596 magnetization
Broyden mixing:
rms(total) = 0.26867E-03 rms(broyden)= 0.26862E-03
rms(prec ) = 0.35627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9690
7.7560 4.5264 2.5262 2.5262 1.8663 1.8663 1.1862 1.1862 1.0288 1.0288
1.0847 1.0847 1.0505 1.0505 0.9265 0.8101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.79189269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02124540
PAW double counting = 5805.07927427 -5743.60119981
entropy T*S EENTRO = 0.02458575
eigenvalues EBANDS = -564.12832600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80286018 eV
energy without entropy = -89.82744593 energy(sigma->0) = -89.81105543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4444052E-04 (-0.7435362E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0625795 magnetization
Broyden mixing:
rms(total) = 0.28606E-03 rms(broyden)= 0.28593E-03
rms(prec ) = 0.36166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9140
7.8099 4.7759 2.7459 2.5772 1.9938 1.4988 1.1221 1.1221 1.0098 1.0098
1.1717 1.0825 1.0825 0.9190 0.8623 0.8773 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.78783635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02111973
PAW double counting = 5805.07268954 -5743.59452545
entropy T*S EENTRO = 0.02456229
eigenvalues EBANDS = -564.13236727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80290462 eV
energy without entropy = -89.82746691 energy(sigma->0) = -89.81109205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2910118E-05 (-0.1255825E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0625795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.95830170
-Hartree energ DENC = -3114.78972731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02129053
PAW double counting = 5805.16511045 -5743.68698243
entropy T*S EENTRO = 0.02457463
eigenvalues EBANDS = -564.13062630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80290753 eV
energy without entropy = -89.82748217 energy(sigma->0) = -89.81109908
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.5182 2 -79.6110 3 -79.6190 4 -79.7612 5 -92.8725
6 -93.0051 7 -93.2879 8 -93.5847 9 -39.4573 10 -39.4529
11 -39.6728 12 -39.5844 13 -39.8685 14 -39.7706 15 -40.2050
16 -39.6830 17 -39.5699 18 -40.9679
E-fermi : -5.6298 XC(G=0): -2.5761 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3008 2.00000
2 -23.7435 2.00000
3 -23.6979 2.00000
4 -23.1318 2.00000
5 -14.3840 2.00000
6 -13.0945 2.00000
7 -13.0855 2.00000
8 -11.2437 2.00000
9 -10.6520 2.00000
10 -10.0854 2.00000
11 -9.5687 2.00000
12 -9.2992 2.00000
13 -9.1796 2.00000
14 -8.9281 2.00000
15 -8.4107 2.00000
16 -8.3693 2.00000
17 -7.9888 2.00000
18 -7.3895 2.00000
19 -7.3796 2.00000
20 -7.0781 2.00000
21 -6.8286 2.00000
22 -6.3575 2.00000
23 -6.1593 2.00117
24 -5.9141 2.06192
25 -5.7761 1.94067
26 -0.2783 0.00000
27 0.1437 0.00000
28 0.3904 0.00000
29 0.6837 0.00000
30 0.7226 0.00000
31 1.1118 0.00000
32 1.4072 0.00000
33 1.5616 0.00000
34 1.5848 0.00000
35 1.7068 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3012 2.00000
2 -23.7439 2.00000
3 -23.6984 2.00000
4 -23.1324 2.00000
5 -14.3842 2.00000
6 -13.0950 2.00000
7 -13.0857 2.00000
8 -11.2442 2.00000
9 -10.6520 2.00000
10 -10.0847 2.00000
11 -9.5703 2.00000
12 -9.2995 2.00000
13 -9.1804 2.00000
14 -8.9282 2.00000
15 -8.4109 2.00000
16 -8.3705 2.00000
17 -7.9891 2.00000
18 -7.3903 2.00000
19 -7.3805 2.00000
20 -7.0797 2.00000
21 -6.8302 2.00000
22 -6.3583 2.00000
23 -6.1570 2.00123
24 -5.9149 2.06159
25 -5.7809 1.95546
26 -0.2366 0.00000
27 0.2574 0.00000
28 0.4281 0.00000
29 0.6063 0.00000
30 0.6737 0.00000
31 1.0557 0.00000
32 1.2008 0.00000
33 1.5459 0.00000
34 1.5857 0.00000
35 1.7297 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3012 2.00000
2 -23.7439 2.00000
3 -23.6986 2.00000
4 -23.1323 2.00000
5 -14.3831 2.00000
6 -13.0976 2.00000
7 -13.0864 2.00000
8 -11.2375 2.00000
9 -10.6478 2.00000
10 -10.0946 2.00000
11 -9.5750 2.00000
12 -9.2973 2.00000
13 -9.1893 2.00000
14 -8.9298 2.00000
15 -8.4106 2.00000
16 -8.3499 2.00000
17 -7.9986 2.00000
18 -7.3882 2.00000
19 -7.3642 2.00000
20 -7.0797 2.00000
21 -6.8295 2.00000
22 -6.3680 2.00000
23 -6.1567 2.00124
24 -5.9343 2.05325
25 -5.7708 1.92308
26 -0.1995 0.00000
27 0.1877 0.00000
28 0.3571 0.00000
29 0.6360 0.00000
30 1.0008 0.00000
31 1.0797 0.00000
32 1.2174 0.00000
33 1.3520 0.00000
34 1.5523 0.00000
35 1.6818 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3012 2.00000
2 -23.7440 2.00000
3 -23.6985 2.00000
4 -23.1322 2.00000
5 -14.3842 2.00000
6 -13.0948 2.00000
7 -13.0857 2.00000
8 -11.2442 2.00000
9 -10.6522 2.00000
10 -10.0858 2.00000
11 -9.5690 2.00000
12 -9.3006 2.00000
13 -9.1802 2.00000
14 -8.9285 2.00000
15 -8.4100 2.00000
16 -8.3699 2.00000
17 -7.9902 2.00000
18 -7.3903 2.00000
19 -7.3806 2.00000
20 -7.0791 2.00000
21 -6.8275 2.00000
22 -6.3585 2.00000
23 -6.1615 2.00111
24 -5.9144 2.06179
25 -5.7780 1.94668
26 -0.2365 0.00000
27 0.2057 0.00000
28 0.4200 0.00000
29 0.6086 0.00000
30 0.8011 0.00000
31 0.8906 0.00000
32 1.3142 0.00000
33 1.4570 0.00000
34 1.6757 0.00000
35 1.7792 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3012 2.00000
2 -23.7438 2.00000
3 -23.6985 2.00000
4 -23.1322 2.00000
5 -14.3830 2.00000
6 -13.0979 2.00000
7 -13.0864 2.00000
8 -11.2375 2.00000
9 -10.6471 2.00000
10 -10.0937 2.00000
11 -9.5763 2.00000
12 -9.2971 2.00000
13 -9.1895 2.00000
14 -8.9294 2.00000
15 -8.4103 2.00000
16 -8.3503 2.00000
17 -7.9985 2.00000
18 -7.3884 2.00000
19 -7.3640 2.00000
20 -7.0804 2.00000
21 -6.8303 2.00000
22 -6.3677 2.00000
23 -6.1539 2.00133
24 -5.9341 2.05335
25 -5.7750 1.93741
26 -0.1677 0.00000
27 0.3105 0.00000
28 0.4255 0.00000
29 0.6419 0.00000
30 0.8522 0.00000
31 0.9463 0.00000
32 1.2105 0.00000
33 1.3677 0.00000
34 1.4788 0.00000
35 1.5996 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3011 2.00000
2 -23.7439 2.00000
3 -23.6986 2.00000
4 -23.1322 2.00000
5 -14.3831 2.00000
6 -13.0976 2.00000
7 -13.0863 2.00000
8 -11.2375 2.00000
9 -10.6475 2.00000
10 -10.0947 2.00000
11 -9.5749 2.00000
12 -9.2983 2.00000
13 -9.1893 2.00000
14 -8.9298 2.00000
15 -8.4092 2.00000
16 -8.3498 2.00000
17 -7.9995 2.00000
18 -7.3881 2.00000
19 -7.3643 2.00000
20 -7.0798 2.00000
21 -6.8276 2.00000
22 -6.3679 2.00000
23 -6.1583 2.00120
24 -5.9339 2.05348
25 -5.7720 1.92735
26 -0.1848 0.00000
27 0.2276 0.00000
28 0.4815 0.00000
29 0.6559 0.00000
30 0.9160 0.00000
31 0.9984 0.00000
32 1.1017 0.00000
33 1.3786 0.00000
34 1.4944 0.00000
35 1.5860 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3012 2.00000
2 -23.7439 2.00000
3 -23.6985 2.00000
4 -23.1322 2.00000
5 -14.3842 2.00000
6 -13.0950 2.00000
7 -13.0857 2.00000
8 -11.2442 2.00000
9 -10.6516 2.00000
10 -10.0847 2.00000
11 -9.5701 2.00000
12 -9.3004 2.00000
13 -9.1805 2.00000
14 -8.9280 2.00000
15 -8.4096 2.00000
16 -8.3704 2.00000
17 -7.9902 2.00000
18 -7.3903 2.00000
19 -7.3806 2.00000
20 -7.0796 2.00000
21 -6.8285 2.00000
22 -6.3583 2.00000
23 -6.1586 2.00119
24 -5.9142 2.06188
25 -5.7822 1.95940
26 -0.2343 0.00000
27 0.2939 0.00000
28 0.4982 0.00000
29 0.6240 0.00000
30 0.8011 0.00000
31 0.9480 0.00000
32 1.2564 0.00000
33 1.4098 0.00000
34 1.4563 0.00000
35 1.6388 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3007 2.00000
2 -23.7436 2.00000
3 -23.6982 2.00000
4 -23.1319 2.00000
5 -14.3829 2.00000
6 -13.0976 2.00000
7 -13.0861 2.00000
8 -11.2370 2.00000
9 -10.6466 2.00000
10 -10.0934 2.00000
11 -9.5758 2.00000
12 -9.2980 2.00000
13 -9.1891 2.00000
14 -8.9290 2.00000
15 -8.4086 2.00000
16 -8.3500 2.00000
17 -7.9990 2.00000
18 -7.3878 2.00000
19 -7.3635 2.00000
20 -7.0797 2.00000
21 -6.8282 2.00000
22 -6.3672 2.00000
23 -6.1550 2.00130
24 -5.9329 2.05392
25 -5.7755 1.93896
26 -0.1820 0.00000
27 0.3534 0.00000
28 0.5187 0.00000
29 0.6491 0.00000
30 0.9097 0.00000
31 1.0254 0.00000
32 1.2219 0.00000
33 1.2414 0.00000
34 1.4498 0.00000
35 1.6216 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.651 -16.724 -0.048 -0.022 0.004 0.060 0.028 -0.005
-16.724 20.518 0.061 0.029 -0.005 -0.077 -0.036 0.006
-0.048 0.061 -10.216 0.012 -0.039 12.614 -0.016 0.052
-0.022 0.029 0.012 -10.217 0.061 -0.016 12.615 -0.081
0.004 -0.005 -0.039 0.061 -10.306 0.052 -0.081 12.734
0.060 -0.077 12.614 -0.016 0.052 -15.492 0.021 -0.070
0.028 -0.036 -0.016 12.615 -0.081 0.021 -15.494 0.109
-0.005 0.006 0.052 -0.081 12.734 -0.070 0.109 -15.654
total augmentation occupancy for first ion, spin component: 1
3.021 0.578 0.170 0.077 -0.012 0.069 0.031 -0.005
0.578 0.143 0.155 0.073 -0.012 0.031 0.014 -0.002
0.170 0.155 2.286 -0.024 0.077 0.288 -0.016 0.053
0.077 0.073 -0.024 2.296 -0.125 -0.016 0.291 -0.083
-0.012 -0.012 0.077 -0.125 2.461 0.053 -0.084 0.409
0.069 0.031 0.288 -0.016 0.053 0.041 -0.005 0.015
0.031 0.014 -0.016 0.291 -0.084 -0.005 0.043 -0.023
-0.005 -0.002 0.053 -0.083 0.409 0.015 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 16.54503 1287.73908 -158.32795 -79.52421 -42.03452 -751.67600
Hartree 752.76681 1719.26979 642.76576 -53.80666 -35.47100 -491.19134
E(xc) -204.62190 -203.79973 -204.78316 -0.19894 -0.26217 -0.63794
Local -1349.43178 -3564.24125 -1072.48777 130.31716 76.10200 1221.93405
n-local 13.70211 13.23849 16.33488 1.14920 2.16606 -1.28860
augment 7.78276 7.15665 7.72959 -0.00766 -0.25124 0.85043
Kinetic 752.33200 735.08712 755.60864 0.89821 0.35296 25.43513
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3919095 1.9832254 -5.6269461 -1.1728993 0.6021004 3.4257317
in kB -5.4344406 3.1774788 -9.0153654 -1.8791927 0.9646716 5.4886297
external PRESSURE = -3.7574424 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.380E+02 0.204E+03 0.709E+02 0.395E+02 -.224E+03 -.801E+02 -.147E+01 0.193E+02 0.920E+01 -.289E-03 -.876E-03 -.319E-04
-.102E+03 -.382E+02 0.170E+03 0.995E+02 0.390E+02 -.187E+03 0.217E+01 -.111E+01 0.172E+02 -.991E-04 0.133E-03 -.567E-03
0.610E+02 0.662E+02 -.184E+03 -.527E+02 -.694E+02 0.199E+03 -.839E+01 0.364E+01 -.147E+02 -.484E-03 -.893E-04 -.365E-03
0.825E+02 -.147E+03 -.170E+02 -.881E+02 0.155E+03 0.126E+02 0.547E+01 -.914E+01 0.447E+01 -.159E-03 0.231E-03 0.372E-03
0.122E+03 0.149E+03 -.124E+02 -.124E+03 -.150E+03 0.126E+02 0.240E+01 0.826E+00 -.636E+00 0.222E-03 -.106E-02 -.812E-03
-.178E+03 0.677E+02 0.451E+02 0.181E+03 -.693E+02 -.437E+02 -.280E+01 0.155E+01 -.124E+01 -.447E-03 0.943E-04 -.160E-03
0.114E+03 -.884E+02 -.140E+03 -.116E+03 0.863E+02 0.145E+03 0.209E+01 0.156E+01 -.485E+01 -.584E-03 0.841E-03 0.550E-03
-.587E+02 -.155E+03 0.670E+02 0.689E+02 0.156E+03 -.676E+02 -.955E+01 -.797E+00 0.110E+01 0.460E-03 -.115E-03 -.411E-03
0.112E+02 0.426E+02 -.291E+02 -.112E+02 -.454E+02 0.311E+02 0.607E-01 0.261E+01 -.190E+01 -.137E-04 -.887E-04 -.462E-04
0.468E+02 0.157E+02 0.271E+02 -.494E+02 -.156E+02 -.291E+02 0.247E+01 -.400E-01 0.198E+01 -.248E-04 -.461E-04 -.946E-05
-.334E+02 0.249E+02 0.369E+02 0.348E+02 -.263E+02 -.395E+02 -.148E+01 0.160E+01 0.236E+01 0.415E-04 -.676E-04 -.793E-04
-.468E+02 0.573E+01 -.286E+02 0.490E+02 -.542E+01 0.312E+02 -.205E+01 -.237E+00 -.240E+01 0.716E-04 -.169E-05 0.631E-04
0.505E+02 -.972E+01 -.166E+02 -.538E+02 0.101E+02 0.165E+02 0.314E+01 0.242E-01 -.426E+00 -.525E-04 0.987E-05 0.526E-04
-.375E+01 -.190E+02 -.504E+02 0.513E+01 0.202E+02 0.533E+02 -.102E+01 -.795E+00 -.297E+01 -.259E-04 0.613E-04 0.490E-04
0.925E+01 -.372E+02 0.291E+02 -.892E+01 0.395E+02 -.313E+02 -.821E+00 -.249E+01 0.313E+01 0.332E-04 0.964E-04 0.214E-04
-.118E+02 -.292E+02 0.435E+02 0.116E+02 0.302E+02 -.454E+02 -.639E+00 -.105E+01 0.263E+01 0.427E-04 0.565E-04 -.325E-04
-.408E+02 -.321E+02 -.205E+02 0.429E+02 0.335E+02 0.224E+02 -.209E+01 -.130E+01 -.195E+01 0.123E-04 0.533E-04 -.307E-05
0.273E+02 -.364E+02 0.138E+01 -.287E+02 0.360E+02 0.409E+00 0.144E+01 0.214E+01 -.328E+01 0.152E-04 0.221E-03 -.547E-04
-----------------------------------------------------------------------------------------------
0.111E+02 -.163E+02 -.779E+01 -.462E-13 0.135E-12 0.478E-13 -.111E+02 0.163E+02 0.779E+01 -.128E-02 -.545E-03 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69167 2.26163 4.81938 -0.001017 -0.259215 -0.001271
5.40360 4.69396 4.00263 0.181079 -0.277135 0.010975
3.32927 3.64066 6.64847 -0.075510 0.367125 0.767590
3.64274 5.98837 5.56257 -0.085607 -0.552667 0.076024
3.32325 2.32670 5.72069 -0.104446 -0.796487 -0.434815
5.95935 3.19996 4.39540 -0.010827 -0.009551 0.113108
2.91670 5.21269 6.84536 0.552029 -0.508872 -0.358280
4.95234 6.21477 4.45842 0.603550 -0.450761 0.475709
3.29295 1.12950 6.58853 0.000637 -0.116936 0.069333
2.16139 2.35349 4.79624 -0.098118 0.009022 -0.064812
6.63680 2.48871 3.28330 -0.057515 0.222157 -0.226679
6.91707 3.32132 5.52232 0.068316 0.072206 0.173334
1.43508 5.24665 6.98052 -0.079324 0.373442 -0.573683
3.40862 5.61150 8.18053 0.365846 0.335997 -0.033834
3.55678 7.92077 4.20810 -0.484097 -0.206433 0.888807
5.18622 6.82791 3.06829 -0.898102 0.008306 0.701615
5.94606 6.84109 5.37803 0.008005 0.073923 -0.096846
3.34097 7.44551 4.85181 0.115102 1.715880 -1.486276
-----------------------------------------------------------------------------------
total drift: 0.009114 0.023100 -0.001918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8029075306 eV
energy without entropy= -89.8274821650 energy(sigma->0) = -89.81109908
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.978 0.005 4.221
2 1.236 2.973 0.005 4.214
3 1.235 2.997 0.005 4.238
4 1.236 2.953 0.004 4.193
5 0.675 0.981 0.327 1.982
6 0.673 0.966 0.312 1.951
7 0.670 0.949 0.299 1.918
8 0.662 0.890 0.274 1.827
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.153
16 0.145 0.001 0.000 0.145
17 0.152 0.001 0.000 0.153
18 0.140 0.002 0.000 0.142
--------------------------------------------------
tot 9.13 15.70 1.23 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.914
User time (sec): 160.663
System time (sec): 1.252
Elapsed time (sec): 162.233
Maximum memory used (kb): 894076.
Average memory used (kb): N/A
Minor page faults: 156355
Major page faults: 0
Voluntary context switches: 4459